Information card for entry 7111977

Structure parameters

• Formula: C19 H14 O3
• Calculated formula: C19 H14 O3
• SMILES: C1C(c2ccccc2)OC(=O)c2c(cc3ccccc3c2)O1
• Title of publication: Regioselective synthesis of 2,3-dihydrobenzodioxepinones from epoxides and 2-bromophenols via palladium-catalyzed carbonylation
• Authors of publication: Haoquan Li; Anke Spannenberg; Helfried Neumann; Matthias Beller; Xiao-Feng Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2114
• a: 12.5264 ± 0.0003 Å
• b: 10.3959 ± 0.0002 Å
• c: 10.7767 ± 0.0002 Å
• α: 90°
• β: 93.142 ± 0.001°
• γ: 90°
• Cell volume: 1401.27 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No